Information card for entry 2224871

Structure parameters

• Chemical name: 1-[3-(4-Chlorophenyl)isoquinolin-1-yl]-3,5-diethyl-1<i>H</i>-pyrazole
• Formula: C22 H20 Cl N3
• Calculated formula: C22 H20 Cl N3
• SMILES: Clc1ccc(c2nc(n3nc(CC)cc3CC)c3ccccc3c2)cc1
• Title of publication: 1-[3-(4-Chlorophenyl)isoquinolin-1-yl]-3,5-diethyl-1<i>H</i>-pyrazole
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o370
• a: 8.4484 ± 0.0006 Å
• b: 15.0386 ± 0.0012 Å
• c: 15.4894 ± 0.0011 Å
• α: 90°
• β: 96.763 ± 0.001°
• γ: 90°
• Cell volume: 1954.3 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes